2-[4-(4-formylphenoxy)butanoylamino]-4-methylsulfanylbutanoic acid

C16H21NO5S — CID 82033765

IUPAC2-[4-(4-formylphenoxy)butanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CCCOc1ccc(C=O)cc1)C(=O)O
InChIInChI=1S/C16H21NO5S/c1-23-10-8-14(16(20)21)17-15(19)3-2-9-22-13-6-4-12(11-18)5-7-13/h4-7,11,14H,2-3,8-10H2,1H3,(H,17,19)(H,20,21)
InChIKeyUKJQHSPQJOCUJO-UHFFFAOYSA-N
MW339.41 g/mol
LogP1.98
Rot. Bonds11

About 2-[4-(4-formylphenoxy)butanoylamino]-4-methylsulfanylbutanoic acid

2-[4-(4-formylphenoxy)butanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 82033765) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is 2-[4-(4-formylphenoxy)butanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[4-(4-formylphenoxy)butanoylamino]-4-methylsulfanylbutanoic acid
PubChem CID82033765
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name2-[4-(4-formylphenoxy)butanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CCCOc1ccc(C=O)cc1)C(=O)O
InChIInChI=1S/C16H21NO5S/c1-23-10-8-14(16(20)21)17-15(19)3-2-9-22-13-6-4-12(11-18)5-7-13/h4-7,11,14H,2-3,8-10H2,1H3,(H,17,19)(H,20,21)
InChIKeyUKJQHSPQJOCUJO-UHFFFAOYSA-N
XLogP1.98
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-methoxybutanoylamino)-4-methylsulfanylbutanoic acid
CID 104906195
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642113
(2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906151
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 9157741
(2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid
CID 28939617
4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid
CID 108883076
(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
CID 54530685
4-(4-formylphenoxy)butanehydrazide
CID 63568719
2-[4-(4-acetylphenoxy)butanoylamino]butanoic acid
CID 119223471
2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid
CID 130455614
(2S)-4-methylsulfanyl-2-(3-propoxypropanoylamino)butanoic acid
CID 62715100

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-formylphenoxy)butanoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[4-(4-formylphenoxy)butanoylamino]-4-methylsulfanylbutanoic acid (CID 82033765) is 2-[4-(4-formylphenoxy)butanoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[4-(4-formylphenoxy)butanoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[4-(4-formylphenoxy)butanoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)CCCOc1ccc(C=O)cc1)C(=O)O.
What is the InChIKey of 2-[4-(4-formylphenoxy)butanoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is UKJQHSPQJOCUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-23-10-8-14(16(20)21)17-15(19)3-2-9-22-13-6-4-12(11-18)5-7-13/h4-7,11,14H,2-3,8-10H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 2-[4-(4-formylphenoxy)butanoylamino]-4-methylsulfanylbutanoic acid?
2-[4-(4-formylphenoxy)butanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 339.41 g/mol, XLogP of 1.98, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-formylphenoxy)butanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 82033765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).